methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate

C34H42FN5O4 — CID 155355533

About methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 155355533) has the molecular formula C34H42FN5O4 and a molecular weight of 603.74 g/mol. Its IUPAC name is methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 155355533
• Molecular Formula: C34H42FN5O4
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.32
• IUPAC Name: methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(C(=O)N3CCN(C(=O)c4cn5nc(-c6ccc(F)cc6)cc(C(C)(C)C)c5n4)C(C)(C)C3)(CC1)CC2
• InChI: InChI=1S/C34H42FN5O4/c1-31(2,3)24-19-25(22-7-9-23(35)10-8-22)37-40-20-26(36-27(24)40)28(41)39-18-17-38(21-32(39,4)5)29(42)33-11-14-34(15-12-33,16-13-33)30(43)44-6/h7-10,19-20H,11-18,21H2,1-6H3
• InChIKey: FUUMRYSAUAONSR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 97.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate (CID 155355533) is methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C(=O)N3CCN(C(=O)c4cn5nc(-c6ccc(F)cc6)cc(C(C)(C)C)c5n4)C(C)(C)C3)(CC1)CC2.

What is the InChIKey of methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is FUUMRYSAUAONSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O4/c1-31(2,3)24-19-25(22-7-9-23(35)10-8-22)37-40-20-26(36-27(24)40)28(41)39-18-17-38(21-32(39,4)5)29(42)33-11-14-34(15-12-33,16-13-33)30(43)44-6/h7-10,19-20H,11-18,21H2,1-6H3.

What are the key properties of methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate?

methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 603.74 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 155355533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).